Submitted

  1. “Dynamical fluctuations in a memristive, neuromorphic solid”, Qingteng Zhang, Guoxiang Hu, Vitalii Starchenko, Gang Wan, Eric M. Dufresne, Yongqi Dong, Huajun Liu, Hua Zhou, Hyoungjeen Jeen, Kayahan Saritas, Jaron T. Krogel, Fernando A. Reboredo, Ho Nyung Lee, Alec R. Sandy, Irene Calvo Almazan, Panchapakesan Ganesh, and Dillon D. Fong. Submitted to Nature Physics (2022).
  2. “Gaussian Processes for Finite Size Extrapolation”, Edgar Josue Landinez Borda and Brenda Rubenstein. Submitted to J. Chem. Phys. (2022). https://arxiv.org/abs/2112.10334  
  3. “Magnetic measures of purity for MnBi2Te4”, M. Chandler Bennett, J. Ahn, A. Pham, G. Wang, P. Ganesh, and J. T. Krogel. Submitted to Chemistry of Materials (2022). https://doi.org/10.48550/arXiv.2204.04268 .

Accepted

Publications

2022

  1. “A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3”, Daniel Staros, Guoxiang Hu, Juha Tiihonen, Ravindra Nanguneri, Jaron Krogel, M. Chandler Bennett, Olle Heinonen, Panchapakesan Ganesh, and Brenda Rubenstein. J. Chem. Phys. 156, 014707 (2022). https://doi.org/10.1063/5.0074848 .
  2. “High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method”,  M. Chandler Bennett, Fernando A. Reboredo, Lubos Mitas, and Jaron T. Krogel. Journal of Chemical Theory and Computation 18 828 (2022). https://doi.org/10.1021/acs.jctc.1c00992 .
  3. “Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories”, Juha Tiihonen, Paul Kent, and Jaron Krogel. J. Chem. Phys 156 054104 (2022). https://doi.org/10.1063/5.0079046 .
  4. “Reversible Hydrogen-Induced Phase Transformations in La0.7Sr0.3MnO3 Thin Films Characterized by In Situ Neutron Reflectometry”, Alessandro R. Mazza, Qiyang Lu, Guoxiang Hu, Haoxiang Li, James F. Browning, Timothy R. Charlton, Matthew Brahlek, Panchapakesan Ganesh, Thomas Zac Ward, Ho Nyung Lee, and Gyula Eres. ACS Appl. Mater. Interfaces 14 10898 (2022). https://doi.org/10.1021/acsami.1c20590 .
  5. “Origin of Metal-Insulator Transitions in Correlated Perovskite Metals”, Chandler Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul R. C. Kent, Jaron T. Krogel, and P. Ganesh. Physical Review Research Letters 4 L022005 (2022).   https://doi.org/10.1103/PhysRevResearch.4.L022005
  6. “The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations”, A. Dumi, S. Upadhyay, L. Bernasconi, H. Shin, A. Benali, and K. D. Jordan. J. Chem. Phys. 156 144702 (2022). https://doi.org/10.1063/5.0085982 .  
  7. “Assessing the accuracy of compound formation energies with quantum Monte Carlo”, E. B. Isaacs, H. Shin, A. Annaberdiyev, C. Wolverton, L. Mitas, O. Heinonen. Physical Review B 105 224110 (2022). https://doi.org/10.1103/PhysRevB.105.224110 .
  8. “A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements”, G. Wang, B. Kincaid, H. Zhou, A. Annaberdiyev, M.C. Bennett, J.T. Krogel, and L. Mitas. J. Chem. Phys. 157 054101 (2022). https://doi.org/10.1063/5.0087300 .
  9.  “Electronic structure of α−RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods”, Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang, and Lubos Mitas. Physical Review B 106 075127 (2022). https://doi.org/10.1103/PhysRevB.106.075127 .

2021

  1. “A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study”, J. Lee, M. A. Morales, and F. D. Malone. J. Chem. Phys. 154 064109 (2021). https://doi.org/10.1063/5.0041378.
  2. “Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods”, Hyeondeok Shin, Jaron T. Krogel, Kevin Gasperich, Paul R. C. Kent, Anouar Benali, and Olle Heinonen. Physical Review Materials 5 024002 (2021). https://dx.doi.org/10.1103/PhysRevMaterials.5.024002.
  3. “Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach”, J. Lee, F. D. Malone, M. A. Morales, and D. Reichman. J. Chem. Theory Comput. 17 3372 (2021). https://doi.org/10.1021/acs.jctc.1c00100.
  4. “Towards quantum Monte Carlo forces on heavier ions: scaling properties”, Juha Tiihonen, Raymond C. Clay, and Jaron T. Krogel. J. Chem. Phys. 154 204111 (2021). https://doi.org/10.1063/5.0052266  https://arxiv.org/abs/2103.12782.
  5. “Cohesion and excitations of diamond structure silicon by quantum Monte Carlo: benchmarks and control of systematic biases”, Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, and Lubos Mitas. Phys. Rev. B 103 205206 (2021). https://doi.org/10.1103/PhysRevB.103.205206   https://arxiv.org/abs/2102.11998.
  6. “Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo”, G. Prayogo, H, Shin, A. Benali, K. Hongo, and R. Maezono. ACS Omega 6 24630 (2021). https://arxiv.org/abs/2103.15377 https://doi.org/10.1021/acsomega.1c03318 .
  7. “Adsorption of a single Pt atom on graphene: Spin crossing between physisorbed triplet and chemisorbed singlet states”, J. Ahn, I. Hong, G. Lee, H. Shin, A. Benali, and Y. Kwon. PCCP 23 22147 (2021). https://doi.org/10.1039/D1CP02473F
  8. “Metastable metallic phase of a bilayer blue phosphorene induced by interlayer bonding and intralayer charge redistributions”, Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, and Yongkyung Kwon. Journal of Physical Chemistry Letters 12 10981 (2021). https://doi.org/10.1021/acs.jpclett.1c03045

2020

  1. “Accurate atomic total energies for correlation consistent effective core potentials”, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Guangming Wang, and Lubos Mitas. J. Chem. Theory Comput. 16 1482 (2020). https://doi.org/10.1021/acs.jctc.9b00962  
  2. “Observation of an antiferromagnetic quantum critical point in high-purity LaNiO3”, Changjiang Liu, Vincent F. C. Humbert, Terence M. Bretz-Sullivan, Gensheng Wang, Deshun Hong, Friederike Wrobel, Jianjie Zhang, Jason D. Hoffman, John E. Pearson, J. Samuel Jiang, Clarence Chang, Alexey Suslov, Nadya Mason, M. R. Norman & Anand Bhattacharya. Nature Communications 11 1402 (2020). https://doi.org/10.1038/s41467-020-15143-w
  3. “Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO2”, P. Ganesh, Frank Lechermann, Ilkka Kylanpaa, Jaron Krogel, Paul R. C. Kent, and Olle Heinonen, Physical Review B 101 1155129 (2020). https://doi.org/10.1103/PhysRevB.101.155129
  4. “QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo”, P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josue Landinez Borda, Peter Doak, Kenneth D. Jordan, Jaron T. Krogel, Ilkka Kylanpaa, Joonho Lee, Ye Luo, Fionn D. Malone, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Shiv Upadhyay, Hongxia Hao, Guangming Wang, Shuai Zhang, and Luning Zhao. Journal of Chemical Physics 152 174105 (2020) Editor’s Pick. https://doi.org/10.1063/5.0004860
  5. “Pulsed-laser epitaxy of metallic delafossite PdCrO2 films”. Jong Mok Ok, Matthew Brahlek, Woo Seok Choi, Matthew F. Chisholm, Soyeun Kim, Changhee Sohn, Elizabeth Skoropata, and Ho Nyung Lee. APL Materials 8 051104 (2020). https://doi.org/10.1063/1.5144743
  6. “Doped NiO: the Mottness of a charge transfer insulator”,  Friederike Wrobel, Hyowon Park, Changhee Sohn, Haw-Wen Hsia, Jian-Min Zuo, Hyeondeok Shin, Ho Nyung Lee, P. Ganesh, Anouar Benali, Paul R. C. Kent, Olle Heinonen, and Anand Bhattacharya. Physical Review B 101 195128 (2020) https://doi.org/10.1103/PhysRevB.101.195128  
  7. “Competition between Huckel’s Rule and Jahn-Teller Distortion in Small Carbon Rings: Quantum Monte Carlo Study”, Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, Hyeonhu Bae, Hoonkyung Lee, Anouar Benali, Yongkyung Kwon. Journal of Physical Chemistry A 124 3636 (2020). https://doi.org/10.1021/acs.jpca.0c02577
  8. “Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales. Journal of Chemical Theory and Computation 16 3019 (2020). https://doi.org/10.1021/acs.jctc.0c00055
  9. “Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales.  Journal of Chemical Theory and Computation 16 4286 (2020). https://doi.org/10.1021/acs.jctc.0c00262
  10. “Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo”, Yuan Liu, Tong Shen, Hang Zhang, and Brenda Rubenstein. Journal of Chemical Theory and Computation 16 4298 (2020). https://doi.org/10.1021/acs.jctc.0c00288
  11. “Interfacial stabilization for epitaxial CuCrO2 delafossites”, Jong Mok Ok, Sangmoon Yoon, Andrew R. Lupini, Panchapakesan Ganesh, Matthew F. Chisholm, and Ho Nyung Lee. Scientific Reports 10 11375 (2020).  https://doi.org/10.1038/s41598-020-68275-w
  12. “Many-body electronic structure of LaScO3 by real space quantum Monte Carlo”, Cody A. Melton and Lubos Mitas. Physical Review B 102 045103 (2020). https://doi.org/10.1103/PhysRevB.102.045103  
  13. “Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids”, Fionn D. Malone, Anouar  Benali, Miguel A. Morales, Michel Caffarel, P. R. C. Kent, and Luke Shulenburger.  Physical Review B Rapid Communications 102 161104 (2020). https://doi.org/10.1103/PhysRevB.102.161104 
  14. “The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene”, Joonho Lee, Fionn D. Malone, and David R. Reichman. J. Chem. Phys. 153 126101 (2020). https://doi.org/10.1063/5.0024835
  15. “Strong spin-dephasing in a topological insulator-paramagnet heterostructure”, J. Lapano, A. R. Mazza, H. Li, D. Mukherjee, E. M. Skoropata, J. M. Ok, H. Miao, R. G. Moore, T. Z. Ward, G. Eres, H. N. Lee, M. Brahlek.  APL Materials. 8 091113 (2020). https://doi.org/10.1063/5.0011134 .
  16. “Binding and excitations in SixHy molecular systems using quantum Monte Carlo”, Guangming Wang, Abdulgani Annaberdiyev, and Lubos Mitas. J. Chem. Phys. 153 144303 (2020). http://arxiv.org/abs/2007.11139 https://doi.org/10.1063/5.0022814 .
  17. “Metal-Insulator Transition Tuned by Oxygen Vacancy Migration across VO2/TiO2 interface”, Qiyang Lu, Changhee Sohn, Guoxiang Hu, Xiang Gao, Matthew F. Chisholm, Ilkka Kylänpää, Jaron T. Krogel, Paul R. C. Kent, Olle Heinonen, P. Ganesh and Ho Nyung Lee. Scientific Reports 10 18554 (2020). https://doi.org/10.1038/s41598-020-75695-1 .
  18. “Starting-point-independent quantum Monte Carlo calculations of iron oxide”, Joshua P. Townsend, Raymond C. Clay III, Thomas R. Mattsson, Eric Neuscamman, Luning Zhao, Ken Esler, Ronald E. Cohen and Luke Shulenburger. Phys. Rev. B 102 155151 (2020).  https://doi.org/10.1103/PhysRevB.102.155151 .  
  19. “Energetic Stability of Freestanding and Metal-Supported Borophenes: Quantum Monte Carlo and Density-Functional Theory Calculations”, Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, and Yongkyung Kwon. Journal of Physical Chemistry C 124 24420 (2020). https://doi.org/10.1021/acs.jpcc.0c06883
  20. “Taming the fixed node error in diffusion Monte Carlo via range separation”, A. Scemama, E. Giner, A. Benali, and P. Loos. J. Chem. Phys. 153 174107 (2020). https://doi.org/10.1063/5.0026324  
  21. “Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids”, Anouar Benali, Kevin Gasperich, Kenneth D. Jordan, Thomas Applencourt, Ye Luo, Chandler Bennett, Jaron T. Krogel, Luke Shulenburger, Paul R. C. Kent, Pierre-François Loos, Anthony Scemama, and Michel Caffarel. J. Chem. Phys. 153 184111 (2020). https://doi.org/10.1063/5.0021036 
  22. “Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo in Solids with Optimized Gaussian Basis Sets”, Miguel A. Morales and Fionn D. Malone. J. Chem. Phys. 153 194111 (2020). https://doi.org/10.1063/5.0025390 
  23. “Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set”, Anouar Benali, Hyeondeok Shin, and Olle Heinonen. J. Chem. Phys. 153 194113 (2020). https://doi.org/10.1063/5.0026275  
  24. “A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states”, Leon Otis, Isabel Craig, and Eric Neuscamman. J. Chem. Phys. 153 234105 (2020). https://doi.org/10.1063/5.0024572
  25. “Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble”, Tong Shen, Yuan Liu, Yang Yu, and Brenda M. Rubenstein. J. Chem. Phys. 153 204108 (2020). https://doi.org/10.1063/5.0026606

2019

  1. “The 2019 materials by design roadmap”, Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Lubos Mitas, Stefano Curtarolo, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L Green, Mercouri Kanatzidis, Mike F Toney, Sergiy Butenko, Bryce Meredig, Stephan Lany, Ursula Kattner, Albert Davydov, Eric S Toberer, Vladan Stevanovic, Aron Walsh, Nam-Gyu Park, Alán Aspuru-Guzik, Daniel P Tabor, Jenny Nelson, James Murphy, Anant Setlur, John Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W Martin, Andrew M Rappe, Su-Huai Wei and John Perkins.  J. Phys. D: Appl. Phys. 52 013001 (2018). https://doi.org/10.1088/1361-6463/aad926  
  2. “Overcoming the memory bottleneck in auxiliary field Quantum Monte Carlo with Interpolative Separable Density Fitting”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales. J. Chem. Theory Comput. 15 256 (2019). https://doi.org/10.1021/acs.jctc.8b00944
  3. “Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal”, I. Kylanpaa, Y. Luo, O. Heinonen, P. R. C. Kent, and J. T. Krogel. Phys. Rev. B. 99 075154 (2019). https://doi.org/10.1103/PhysRevB.99.075154
  4. “Counter-thermal flow of holes in high mobility LaNiO3 thin films”, C. Liu, F. Wrobel, J. Hoffman, D. Hong, J. E. Pearson, E. Benckiser, and A. Bhattacharya. Phys Rev B (R) 99 041114 (2019). https://doi.org/10.1103/PhysRevB.99.041114
  5. “Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films”, Y. Li, F. Zeng, S. S.-L. Zhang, H. Shin, H. Saglam, V. Karakas, O. Ozatay, J. E. Pearson, O. G. Heinonen, Y. Wu, A. Hoffmann, and W. Zhang, Physical Review Letters 112, 117203 (2019). https://doi.org/10.1103/PhysRevLett.122.117203  
  6. “Quantum Package 2.0: An Open-Source Determinant-Driven suite of Programs”, Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferte , Y. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, J. Paquier, P. Barbaresco, N. Renon, G. David, J-P. Malrieu, M. Veril, M. Caffarel, P-F. Loos, E. Giner and A. Scemama, J. Chem. Theory Comput. 15 3591 (2019). https://doi.org/10.1021/acs.jctc.9b00176 
  7. “A variational approach to optical band gaps”, L. Zhao and E. Neuscamman. Phys. Rev. Lett. 123 036402 (2019). https://doi.org/10.1103/PhysRevLett.123.036402   
  8. “Defect energetics of cubic hafnia from quantum Monte Carlo calculations”, Raghuveer Chimata, Hyeondeok Shin, Anouar Benali, and Olle Heinonen. Phys. Rev. M. 3 075005 (2019). https://doi.org/10.1103/PhysRevMaterials.3.075005   
  9. “Influence of Pseudopotentials on Excitations Energies from Selected Configuration Interaction and Diffusion Monte Carlo”, Anthony Scemama, Michel Caffarel, Anouar Benali, Denis Jacquemin, and Pierre-Francois Loos. Results in Chemistry 1 100002 (2019). https://doi.org/10.1016/j.rechem.2019.100002  
  10. “The Deuterium Hugoniot: Pitfalls of Beyond-DFT Thermodynamic Sampling", R. Clay III, M. P. Desjarlais and L. Shulenburger, Physical Review B 100 075103 (2019). https://doi.org/10.1103/PhysRevB.100.075103 
  11. “An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales, J. Chem. Phys. 151 064122 (2019). https://doi.org/10.1063/1.5109572
  12. “Adsorption and diffusion of O2 on Single Layer Graphene using Diffusion Monte Carlo”, H. Shin, Y. Luo, A. Benali, and Y. Kwon. Phys. Rev. B 100 075430 (2019). https://doi.org/10.1103/PhysRevB.100.075430   Data https://doi.org/10.18126/s1l5-jnfm   
  13. “A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions”, Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 151 144110 (2019). https://doi.org/10.1063/1.5121006
  14. “Local structure of potassium doped nickel oxide: a combined experimental-theoretical study”, Friederike Wrobel, Hyeondeok Shin, George E. Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, Panchapakesan Ganesh, Jaron T. Krogel, Anouar Benali,  Paul R.C. Kent,  Olle Heinonen, and Anand Bhattacharya. Physical Review Materials 3 115003 (2019). https://doi.org/10.1103/PhysRevMaterials.3.115003  
  15. “Ti interstitial flows giving rutile TiO2 reoxidation process enhanced in (001) surface”, T. Ichiba, A. Benali, K. Hongo, and R. Maezono. Physical Review Materials 3 125801 (2019). https://doi.org/10.1103/PhysRevMaterials.3.125801  

2018

  1. “QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids” Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet, Anouar Benali, M Chandler Bennett, Mark A Berrill, Nick S Blunt, Edgar Josue Landinez Borda, Michele Casula, David M Ceperley, Simone Chiesa, Bryan K Clark, Raymond C Clay III, Kris T Delaney, Mark Dewing, Kenneth P Esler, Hongxia Hao, Olle Heinonen, Paul R C Kent, Jaron T Krogel, Ilkka Kylanpaa, Ying Wai Li, M Graham Lopez, Ye Luo, Fionn D. Malone, Richard M Martin, Amrita Mathuriya, Jeremy McMinis, Cody A Melton, Lubos Mitas, Miguel A Morales, Eric Neuscamman, William D Parker, Sergio D Pineda Flores, Nichols A Romero, Brenda M Rubenstein, Jacqueline A R Shea, Hyeondeok Shin, Luke Shulenburger, Andreas Tillack, Joshua P Townsend, Norm M. Tubman, Brett Van Der Goetz, Jordan E Vincent, D. ChangMo Yang, Yubo Yang,  Shuai Zhang, Luning Zhao. J. Phys: Cond. Mat. 30 195901 (2018). https://doi.org/10.1088/1361-648X/aab9c3
  2. “Benchmarks and reliable DFT results for Spin Gaps of Small Ligand Fe(II) Complexes,” Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, and Kieron Burke. J. Chem. Theory Comput. (Letter) 14 2304 (2018). https://doi.org/10.1021/acs.jctc.7b01196  Data https://doi.org/doi:10.18126/M20923 
  3. “Nanoscale Control of Metal-Insulator Transition in Epitaxial Vanadium Dioxides,” Y. Sharma, J. Balachandran, C. Sohn,  J. T. Krogel, P. Ganesh, L.Collins, Q. Li, N. Balke, S. Kalinin, O. Heinonen, and H. N. Lee. ACS Nano 12, 7159 (2018). https://doi.org/10.1021/acsnano.8b03031 Data https://doi.org/10.18126/M2TD16
  4. "Zirconia and hafnia polymorphs – ground state structural properties from diffusion Monte Carlo," H. Shin, A. Benali, Y. Luo, E. Crabb, A. Lopez-Bezanilla, L. E. Ratcliff, A. M. Jokisaari, O. Heinonen.  Phys. Rev. Materials 2, 075001 (2018).  https://doi.org/10.1103/PhysRevMaterials.2.075001 Data http://dx.doi.org/doi:10.18126/M2D635
  5. “Quantum Monte Carlo Calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes”, A. Benali, Y. Luo, H. Shin, D. Pahls, and O. Heinonen. J. Phys. Chem. C, 122, 16683 (2018). https://doi.org/10.1021/acs.jpcc.8b02368  Data http://dx.doi.org/doi:10.18126/M2J06G
  6.  “Phase stability and interlayer interaction of blue phosphorene”, J. Ahn, I. Hong, Y. Kwon, R. C. Clay, L. Shulenburger, H. Shin, and A. Benali. Phys. Rev. B 98, 085429 (2018). https://doi.org/10.1103/PhysRevB.98.085429
  7. “Excitation energies from diffusion Monte Carlo using selected Configuration  Interaction nodes”, A. Scemama, A. Benali, D. Jacquemin, M. Caffarel, and P. Loos. J. Chem. Phys. 149 034108 (2018). https://doi.org/10.1063/1.5041327
  8. "Diffusion Monte Carlo: A Pathway Towards An Accurate Theoretical Description Mn Oxides," Kayahan Saritas, Vinit Sharma, Jaron T. Krogel, P. R. C. Kent, and Fernando A. Reboredo. Phys. Rev. Materials 2 085801 (2018). https://doi.org/10.1103/PhysRevMaterials.2.085801
  9. “An efficient hybrid orbital representation for quantum Monte Carlo calculations”, Y. Luo, K. P. Esler, P. R. C. Kent, and L. Shulenburger. J. Chem. Phys. 149 084107 (2018). https://doi.org/10.1063/1.5037094
  10.  “New generation of effective core potentials from correlated calculations: 2nd row elements”, M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 104108 (2018). https://doi.org/10.1063/1.5038135  
  11. “New generation of effective core potentials from correlated calculations: 3d transition metal series” Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 134108 (2018). https://doi.org/10.1063/1.5040472 
  12. “Towards a Predictive Theory of Correlated Materials”, Paul R. C. Kent and Gabriel Kotliar. Science 361 348 (2018). https://doi.org/10.1126/science.aat5975
  13. “Auxiliary-Field quantum Monte Carlo calculations of the structural properties of solid nickel oxide”, S. Zhang, F. D. Malone, and M. A. Morales. J. Chem. Phys. 149 164102 (2018). https://doi.org/10.1063/1.5040900 Data https://doi.org/10.18126/M2WS88
  14. “Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from Quantum Monte Carlo”, R. Archibald, J. T. Krogel and Paul R. C. Kent. J. Chem. Phys. 149 164116 (2018). https://doi.org/10.1063/1.5040584

2017

  1. “A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo” Luning Zhao and Eric Neuscamman. J. Chem. Theory Comput. 13 2604 (2017). http://dx.doi.org/10.1021/acs.jctc.7b00119  Data  https://doi.org/10.18126/M2S59H
  2. "Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo" T. McDaniel, E. F. D'Azevedo, Y. W. Li, K. Wong, and P. R. C. Kent. J. Chem. Phys.  147 174017 (2017). https://doi.org/10.1063/1.4998616 . JCP highlight:  http://doi.org/10.1063/1.5011732  . Data https://doi.org/10.18126/M24328  
  3. "Size consistent excited states via algorithmic transformations between variational principles," Jacqueline A. R. Shea and Eric Neuscamman.  J. Chem. Theory Comput. 13 6078 (2017) http://doi.org/10.1021/acs.jctc.7b00923  Data https://doi.org/10.18126/M2J63D   
  4.  “A New Generation of Effective Core Potentials for Correlated Calculations,” M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 147 224106 (2017). https://doi.org/10.1063/1.4995643. Data https://doi.org/10.18126/M2DK97  
  5. "Accuracy of ab initio electron correlation and electron densities in vanadium dioxide," Ilkka Kylanpaa , Janakiraman Balachandran, Panchapakesan Ganesh , Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel. Phys. Rev. Materials 1 065408 (2017). https://doi.org/10.1103/PhysRevMaterials.1.065408   Data https://doi.org/10.18126/M2NS7Q  
  6. “Development of QMCPACK for Exascale Scientific Computing,” A. Benali et al. Book Chapter in “Exascale Scientific Applications: Scalability and Performance Portability”, Editors T. P. Straatsma, K. B. Antypas, T. J. Williams. CRC Press (2017). ISBN 1-138-19754-8.
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